CAS RN: 1884277-68-2
2,5-Difluoro-6-methylphenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260202 | 100mg / 250mg / 1g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS1884277-68-2
- Purity/Analytical Methods: >99.0%
1884277-68-2 / (3,6-difluoro-2-methylphenyl)boronic acid
Basic Information
CAS
1884277-68-2
Multi CAS
No
Molecular Formula
C7H7BF2O2
Molecular Weight
171.940000
Exact Mass
172.050716
SMILES
B(C1=C(C=CC(=C1C)F)F)(O)O
InChI
InChI=1S/C7H7BF2O2/c1-4-5(9)2-3-6(10)7(4)8(11)12/h2-3,11-12H,1H3
InChIKey
UZQGKRUEUBRDFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.92
TPSA
40.46
LogP / Solubility
WLOGP
-0.05
MLOGP
-0.04
XLogP3
-0.05
Consensus LogP
-0.05
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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